GENERAL INFO

Title: 000202898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1186.15346450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6503 0.9563 -0.8146 2.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6501 -151.3405 -170.6503 -5.5224 2.7348 -12.9556

JOB |

Energies

Energy Value Units
SCF Done: -1186.15345846 Eh
Zero-point correction 0.398619 Eh
Thermal correction to Energy 0.422893 Eh
Thermal correction to Enthalpy 0.423837 Eh
Thermal correction to Gibbs Free Energy 0.340311 Eh
Sum of electronic and zero-point Energies -1185.754840 Eh
Sum of electronic and thermal Energies -1185.730566 Eh
Sum of electronic and thermal Enthalpies -1185.729621 Eh
Sum of electronic and thermal Free Energies -1185.813148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6697 -0.7956 0.9158 2.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7170 -154.2550 -168.0181 4.6656 -3.7255 -14.4596

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